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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
23430
Molecular Scaffold
gGt@@Tf[DujjRa`@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
O/N=C(C1)/[C@H]2N1[C@H]2C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N2O2/c8-2-4-5-3(6-9)1-7(4)5/h2,4-5,7,9H,1H2/b6-3+/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MZKLDFBPOTZKMD-VQGVXZSJSA-N